GENERAL INFO

Title: 000214907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19F3N4O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1289.48448022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7542 -0.0136 0.5599 6.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2448 -126.1915 -156.8380 6.9482 5.7203 1.3380

JOB |

Energies

Energy Value Units
SCF Done: -1289.48452404 Eh
Zero-point correction 0.345263 Eh
Thermal correction to Energy 0.369556 Eh
Thermal correction to Enthalpy 0.370501 Eh
Thermal correction to Gibbs Free Energy 0.287480 Eh
Sum of electronic and zero-point Energies -1289.139261 Eh
Sum of electronic and thermal Energies -1289.114968 Eh
Sum of electronic and thermal Enthalpies -1289.114023 Eh
Sum of electronic and thermal Free Energies -1289.197044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7409 0.0466 -0.6990 6.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1382 -126.2824 -156.7475 -7.2568 -4.6404 -0.4566

Report data Creative Commons License
This HTML file Creative Commons License